Geometry & MOs

Info

ID:	294827
PubChem CID:	117498997
Reduced:	BrNO5H8C11 (1)
Stoich.:	ABC5D8E11 (1)
Weight, g/mol:	312.96982
ΔH_f, kcal/mol:	-88.61
Dipole, Da:	2.43
IP(EA), eV:	-8.69(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[5-(aminomethyl)-1,2,4-oxadiazol-3-ylidene]-4-bromo-1,3-benzodioxol-5-one

Drug info:

PubChemData

Smile

COC1=C(C=C/C(=C/2\C=C(NO2)C(=O)O)/C1=O)Br

DOS

IR

Vibrations